5X8G
Binary complex structure of a double mutant I454RA456K of o-Succinylbenzoate CoA Synthetase (MenE) from Bacillus Subtilis bound with its product analogue OSB-NCoA at 1.90 angstrom
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-09-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 |
Unit cell lengths | 71.950, 96.480, 97.660 |
Unit cell angles | 80.14, 77.81, 81.17 |
Refinement procedure
Resolution | 31.027 - 1.900 |
R-factor | 0.1641 |
Rwork | 0.164 |
R-free | 0.20630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5x8f |
RMSD bond length | 0.007 |
RMSD bond angle | 0.861 |
Data reduction software | Aimless (0.5.26) |
Data scaling software | Aimless (0.5.26) |
Phasing software | PHENIX (1.10.1_2155) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.030 | 31.030 | 1.930 |
High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
Rmerge | 0.125 | 0.090 | 0.816 |
Rmeas | 0.139 | 0.101 | 0.909 |
Rpim | 0.060 | 0.046 | 0.398 |
Total number of observations | 892667 | 5352 | 44127 |
Number of reflections | 181132 | ||
<I/σ(I)> | 8.5 | 16.3 | 2.4 |
Completeness [%] | 91.5 | 91.6 | 92.8 |
Redundancy | 4.9 | 4.8 | 4.8 |
CC(1/2) | 0.991 | 0.980 | 0.811 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 289 | Reservoir solution: 32%(v/v) PEG300, 0.15M sodium cacodylate (pH 6.5), 0.2M Calcium acetate. Protein solution: 2.5mM OSB-NCoA, 16mg/mL protein, 10mM MgCl2. Crystals appeared after 4 days incubation. |